(4S)-2-methyl-6-methylideneocta-2,7-dien-4-ol;2-phenylethanol;2,6,6-trimethylbicyclo[3.1.1]hept-2-ene

C28H42O2 — CID 87776402

IUPAC(4S)-2-methyl-6-methylideneocta-2,7-dien-4-ol;2-phenylethanol;2,6,6-trimethylbicyclo[3.1.1]hept-2-ene
SMILESC=CC(=C)C[C@H](O)C=C(C)C.CC1=CCC2CC1C2(C)C.OCCc1ccccc1
InChIInChI=1S/C10H16O.C10H16.C8H10O/c1-5-9(4)7-10(11)6-8(2)3;1-7-4-5-8-6-9(7)10(8,2)3;9-7-6-8-4-2-1-3-5-8/h5-6,10-11H,1,4,7H2,2-3H3;4,8-9H,5-6H2,1-3H3;1-5,9H,6-7H2/t10-;;/m1../s1
InChIKeyJWNSFZIYNQPHNO-YQFADDPSSA-N
MW410.64 g/mol
LogP6.67
Rot. Bonds6

About (4S)-2-methyl-6-methylideneocta-2,7-dien-4-ol;2-phenylethanol;2,6,6-trimethylbicyclo[3.1.1]hept-2-ene

(4S)-2-methyl-6-methylideneocta-2,7-dien-4-ol;2-phenylethanol;2,6,6-trimethylbicyclo[3.1.1]hept-2-ene (PubChem CID 87776402) has the molecular formula C28H42O2 and a molecular weight of 410.64 g/mol. Its IUPAC name is (4S)-2-methyl-6-methylideneocta-2,7-dien-4-ol;2-phenylethanol;2,6,6-trimethylbicyclo[3.1.1]hept-2-ene.

Molecular Properties

Compound Name(4S)-2-methyl-6-methylideneocta-2,7-dien-4-ol;2-phenylethanol;2,6,6-trimethylbicyclo[3.1.1]hept-2-ene
PubChem CID87776402
Molecular FormulaC28H42O2
Molecular Weight410.64 g/mol
Exact Mass410.32
IUPAC Name(4S)-2-methyl-6-methylideneocta-2,7-dien-4-ol;2-phenylethanol;2,6,6-trimethylbicyclo[3.1.1]hept-2-ene
SMILESC=CC(=C)C[C@H](O)C=C(C)C.CC1=CCC2CC1C2(C)C.OCCc1ccccc1
InChIInChI=1S/C10H16O.C10H16.C8H10O/c1-5-9(4)7-10(11)6-8(2)3;1-7-4-5-8-6-9(7)10(8,2)3;9-7-6-8-4-2-1-3-5-8/h5-6,10-11H,1,4,7H2,2-3H3;4,8-9H,5-6H2,1-3H3;1-5,9H,6-7H2/t10-;;/m1../s1
InChIKeyJWNSFZIYNQPHNO-YQFADDPSSA-N
XLogP6.67
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.64
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-methyl-6-methylideneocta-2,7-dien-4-ol;2-phenylethanol;2,6,6-trimethylbicyclo[3.1.1]hept-2-ene?
The IUPAC name of (4S)-2-methyl-6-methylideneocta-2,7-dien-4-ol;2-phenylethanol;2,6,6-trimethylbicyclo[3.1.1]hept-2-ene (CID 87776402) is (4S)-2-methyl-6-methylideneocta-2,7-dien-4-ol;2-phenylethanol;2,6,6-trimethylbicyclo[3.1.1]hept-2-ene.
What is the SMILES notation for (4S)-2-methyl-6-methylideneocta-2,7-dien-4-ol;2-phenylethanol;2,6,6-trimethylbicyclo[3.1.1]hept-2-ene?
The canonical SMILES for (4S)-2-methyl-6-methylideneocta-2,7-dien-4-ol;2-phenylethanol;2,6,6-trimethylbicyclo[3.1.1]hept-2-ene is C=CC(=C)C[C@H](O)C=C(C)C.CC1=CCC2CC1C2(C)C.OCCc1ccccc1.
What is the InChIKey of (4S)-2-methyl-6-methylideneocta-2,7-dien-4-ol;2-phenylethanol;2,6,6-trimethylbicyclo[3.1.1]hept-2-ene?
The InChIKey is JWNSFZIYNQPHNO-YQFADDPSSA-N. The full InChI is InChI=1S/C10H16O.C10H16.C8H10O/c1-5-9(4)7-10(11)6-8(2)3;1-7-4-5-8-6-9(7)10(8,2)3;9-7-6-8-4-2-1-3-5-8/h5-6,10-11H,1,4,7H2,2-3H3;4,8-9H,5-6H2,1-3H3;1-5,9H,6-7H2/t10-;;/m1../s1.
What are the key properties of (4S)-2-methyl-6-methylideneocta-2,7-dien-4-ol;2-phenylethanol;2,6,6-trimethylbicyclo[3.1.1]hept-2-ene?
(4S)-2-methyl-6-methylideneocta-2,7-dien-4-ol;2-phenylethanol;2,6,6-trimethylbicyclo[3.1.1]hept-2-ene has a molecular weight of 410.64 g/mol, XLogP of 6.67, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-methyl-6-methylideneocta-2,7-dien-4-ol;2-phenylethanol;2,6,6-trimethylbicyclo[3.1.1]hept-2-ene is sourced from PubChem (CID 87776402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).